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Name | SCHEMBL1250077 |
---|---|
Molecular formula | C68H100N18O17S |
IUPAC name | 2-[4-[2-[[4-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid |
Molecular weight | 1473.72 |
Hydrogen bond acceptor | 23 |
Hydrogen bond donor | 16 |
XlogP | -7.4 |
Synonyms | CHEMBL3942500 |
Inchi Key | ISHMDQKTCBIGPZ-RHYSEJEISA-N |
Inchi ID | InChI=1S/C68H100N18O17S/c1-40(2)27-51(66(101)79-49(62(70)97)17-26-104-6)80-67(102)53(30-46-33-71-39-75-46)78-56(89)34-74-68(103)61(41(3)4)82-63(98)42(5)76-65(100)52(29-45-32-72-48-10-8-7-9-47(45)48)81-64(99)50(15-16-54(69)87)77-55(88)28-43-11-13-44(14-12-43)31-73-57(90)35-83-18-20-84(36-58(91)92)22-24-86(38-60(95)96)25-23-85(21-19-83)37-59(93)94/h7-14,32-33,39-42,49-53,61,72H,15-31,34-38H2,1-6H3,(H2,69,87)(H2,70,97)(H,71,75)(H,73,90)(H,74,103)(H,76,100)(H,77,88)(H,78,89)(H,79,101)(H,80,102)(H,81,99)(H,82,98)(H,91,92)(H,93,94)(H,95,96)/t42-,49-,50-,51-,52-,53-,61-/m0/s1 |
PubChem CID | 87217490 |
ChEMBL | CHEMBL3942500 |
IUPHAR | N/A |
BindingDB | N/A |
DrugBank | N/A |
Structure | |
Lipinski's druglikeness | This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
539562 | Gastrin-releasing peptide receptor | P30550 | GRPR | Homo sapiens (Human) | 384 |
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